(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C30H25F3N6O2 — CID 149300882

IUPAC(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)CC12
InChIInChI=1S/C30H25F3N6O2/c1-16-21-14-39(15-22(16)21)23-12-19(30(31,32)33)13-34-26(23)28-37-38-29(41-28)36-27-24(40)11-18-9-5-6-10-20(18)25(35-27)17-7-3-2-4-8-17/h2-10,12-13,16,21-22,27H,11,14-15H2,1H3,(H,36,38)/t16?,21?,22?,27-/m1/s1
InChIKeyXWSUPSYHWLWCPZ-UCJYNPBOSA-N
MW558.56 g/mol
LogP5.25
Rot. Bonds5

About (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 149300882) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID149300882
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC Name(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESCC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)CC12
InChIInChI=1S/C30H25F3N6O2/c1-16-21-14-39(15-22(16)21)23-12-19(30(31,32)33)13-34-26(23)28-37-38-29(41-28)36-27-24(40)11-18-9-5-6-10-20(18)25(35-27)17-7-3-2-4-8-17/h2-10,12-13,16,21-22,27H,11,14-15H2,1H3,(H,36,38)/t16?,21?,22?,27-/m1/s1
InChIKeyXWSUPSYHWLWCPZ-UCJYNPBOSA-N
XLogP5.25
TPSA96.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 149300882) is (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is CC1C2CN(c3cc(C(F)(F)F)cnc3-c3nnc(N[C@H]4N=C(c5ccccc5)c5ccccc5CC4=O)o3)CC12.
What is the InChIKey of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is XWSUPSYHWLWCPZ-UCJYNPBOSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-16-21-14-39(15-22(16)21)23-12-19(30(31,32)33)13-34-26(23)28-37-38-29(41-28)36-27-24(40)11-18-9-5-6-10-20(18)25(35-27)17-7-3-2-4-8-17/h2-10,12-13,16,21-22,27H,11,14-15H2,1H3,(H,36,38)/t16?,21?,22?,27-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
(3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 558.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-(6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 149300882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).